Crystallography Open Database

Information card for entry 4123249

Preview

Coordinates	4123249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 N O
Calculated formula	C10 H15 N O
SMILES	O=C1C2(C[C@H]3CN1C[C@@H](C2)C3)C
Title of publication	The Most Reactive Amide As a Transition-State Mimic For cis-trans Interconversion.
Authors of publication	Komarov, Igor V.; Yanik, Stanislav; Ishchenko, Aleksandr Yu; Davies, John E.; Goodman, Jonathan M.; Kirby, Anthony J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	926 - 930
a	12.744 ± 0.002 Å
b	6.6351 ± 0.0009 Å
c	10.4218 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	881.2 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123249.cif
130636	2015-02-04	cif/ Updating files of 4123249, 4123250 Original log message: Adding full bibliography for 4123249--4123250.cif.	4123249.cif
129828	2015-01-17	cif/ Adding structures of 4123249 via cif-deposit CGI script.	4123249.cif